2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide

C19H21Cl2NO5 — CID 3045045

IUPAC2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
SMILESCCC(CO)(CO)NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2NO5/c1-2-19(11-23,12-24)22-17(25)18(26-15-7-3-13(20)4-8-15)27-16-9-5-14(21)6-10-16/h3-10,18,23-24H,2,11-12H2,1H3,(H,22,25)
InChIKeyFNYHOWLAJNGHIY-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.03
Rot. Bonds9

About 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide

2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide (PubChem CID 3045045) has the molecular formula C19H21Cl2NO5 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
PubChem CID3045045
Molecular FormulaC19H21Cl2NO5
Molecular Weight414.29 g/mol
Exact Mass413.08
IUPAC Name2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
SMILESCCC(CO)(CO)NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2NO5/c1-2-19(11-23,12-24)22-17(25)18(26-15-7-3-13(20)4-8-15)27-16-9-5-14(21)6-10-16/h3-10,18,23-24H,2,11-12H2,1H3,(H,22,25)
InChIKeyFNYHOWLAJNGHIY-UHFFFAOYSA-N
XLogP3.03
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-(hydroxymethyl)pentan-3-yl]-2-(4-methoxyphenoxy)propanamide
CID 62521913
2-(4-chlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62520281
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
2-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107865103
2-[2-(4-chlorophenoxy)propanoylamino]-2-methylpentanoic acid
CID 43618948
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxypropanamide
CID 103891013
4-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
1-(5-chloro-2-fluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 111925894
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide
CID 107868236
N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide
CID 114304633
2-(4-chlorophenoxy)-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920103
2-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]propanamide
CID 107906051

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The IUPAC name of 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide (CID 3045045) is 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide.
What is the SMILES notation for 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The canonical SMILES for 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide is CCC(CO)(CO)NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The InChIKey is FNYHOWLAJNGHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO5/c1-2-19(11-23,12-24)22-17(25)18(26-15-7-3-13(20)4-8-15)27-16-9-5-14(21)6-10-16/h3-10,18,23-24H,2,11-12H2,1H3,(H,22,25).
What are the key properties of 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide has a molecular weight of 414.29 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide is sourced from PubChem (CID 3045045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).